methyl 2-[6-[1,1-difluoro-2-[1-(2-hydroxyethyl)-5-methoxy-3-(2-methoxy-2-oxoethyl)-4-(trifluoromethyl)indol-2-yl]ethyl]-5-ethenoxy-1-(2-hydroxyethyl)-2-methylindol-3-yl]acetate

C33H35F5N2O8 — CID 91236135

IUPACmethyl 2-[6-[1,1-difluoro-2-[1-(2-hydroxyethyl)-5-methoxy-3-(2-methoxy-2-oxoethyl)-4-(trifluoromethyl)indol-2-yl]ethyl]-5-ethenoxy-1-(2-hydroxyethyl)-2-methylindol-3-yl]acetate
SMILESC=COc1cc2c(CC(=O)OC)c(C)n(CCO)c2cc1C(F)(F)Cc1c(CC(=O)OC)c2c(C(F)(F)F)c(OC)ccc2n1CCO
InChIInChI=1S/C33H35F5N2O8/c1-6-48-27-13-20-19(14-28(43)46-4)18(2)39(9-11-41)24(20)16-22(27)32(34,35)17-25-21(15-29(44)47-5)30-23(40(25)10-12-42)7-8-26(45-3)31(30)33(36,37)38/h6-8,13,16,41-42H,1,9-12,14-15,17H2,2-5H3
InChIKeyPGLDZXQSONKGJZ-UHFFFAOYSA-N
MW682.64 g/mol
LogP5.20
Rot. Bonds14

About methyl 2-[6-[1,1-difluoro-2-[1-(2-hydroxyethyl)-5-methoxy-3-(2-methoxy-2-oxoethyl)-4-(trifluoromethyl)indol-2-yl]ethyl]-5-ethenoxy-1-(2-hydroxyethyl)-2-methylindol-3-yl]acetate

methyl 2-[6-[1,1-difluoro-2-[1-(2-hydroxyethyl)-5-methoxy-3-(2-methoxy-2-oxoethyl)-4-(trifluoromethyl)indol-2-yl]ethyl]-5-ethenoxy-1-(2-hydroxyethyl)-2-methylindol-3-yl]acetate (PubChem CID 91236135) has the molecular formula C33H35F5N2O8 and a molecular weight of 682.64 g/mol. Its IUPAC name is methyl 2-[6-[1,1-difluoro-2-[1-(2-hydroxyethyl)-5-methoxy-3-(2-methoxy-2-oxoethyl)-4-(trifluoromethyl)indol-2-yl]ethyl]-5-ethenoxy-1-(2-hydroxyethyl)-2-methylindol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-[1,1-difluoro-2-[1-(2-hydroxyethyl)-5-methoxy-3-(2-methoxy-2-oxoethyl)-4-(trifluoromethyl)indol-2-yl]ethyl]-5-ethenoxy-1-(2-hydroxyethyl)-2-methylindol-3-yl]acetate
PubChem CID91236135
Molecular FormulaC33H35F5N2O8
Molecular Weight682.64 g/mol
Exact Mass682.23
IUPAC Namemethyl 2-[6-[1,1-difluoro-2-[1-(2-hydroxyethyl)-5-methoxy-3-(2-methoxy-2-oxoethyl)-4-(trifluoromethyl)indol-2-yl]ethyl]-5-ethenoxy-1-(2-hydroxyethyl)-2-methylindol-3-yl]acetate
SMILESC=COc1cc2c(CC(=O)OC)c(C)n(CCO)c2cc1C(F)(F)Cc1c(CC(=O)OC)c2c(C(F)(F)F)c(OC)ccc2n1CCO
InChIInChI=1S/C33H35F5N2O8/c1-6-48-27-13-20-19(14-28(43)46-4)18(2)39(9-11-41)24(20)16-22(27)32(34,35)17-25-21(15-29(44)47-5)30-23(40(25)10-12-42)7-8-26(45-3)31(30)33(36,37)38/h6-8,13,16,41-42H,1,9-12,14-15,17H2,2-5H3
InChIKeyPGLDZXQSONKGJZ-UHFFFAOYSA-N
XLogP5.20
TPSA121.38 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.64
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze methyl 2-[6-[1,1-difluoro-2-[1-(2-hydroxyethyl)-5-methoxy-3-(2-methoxy-2-oxoethyl)-4-(trifluoromethyl)indol-2-yl]ethyl]-5-ethenoxy-1-(2-hydroxyethyl)-2-methylindol-3-yl]acetate with MolForge

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Related Compounds

(1-Benzyl-5-methoxy-2-methyl-1H-indol-3-yl)acetic acid
CID 1372
2-(7-(4-Cyclopentyl-3-(trifluoromethyl)benzyloxy)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-1-yl)acetic Acid
CID 46174905
1-(4-Fluorobenzyl)-5-methoxy-2-methylindole-3-acetic acid
CID 3448892
2-(2-(4-Cyclopentyl-3-(trifluoromethyl)benzyloxy)-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl)acetic Acid
CID 58329600
2-(7-(4-cyano-3-(trifluoromethyl)benzyloxy)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-1-yl)acetic acid
CID 58329614
1H-Indole-3-acetic acid, 5-methoxy-2-methyl-1-(phenylmethyl)-, methyl ester
CID 3044911
4-(1-Benzyl-3-carbamoylmethyl-2-ethyl-6-methyl-1H-indol-5-yloxy)-butyric acid
CID 44365634
2-[1-(Cyclohexylmethyl)-5-methoxy-2-methylindol-3-yl]acetic acid
CID 10519428
1H-Indole-1,3-diacetic acid, 5-methoxy-2-methyl-, 1-ethyl 3-methyl ester
CID 3044912
4-(1-Benzyl-3-carboxymethyl-2-methyl-1H-indol-5-yloxy)-butyric acid
CID 10809862
2-(1-((1-(difluoromethyl)-2-oxo-1,2-dihydropyridin-4-yl)methyl)-5-methoxy-2-methyl-1H-indol-3-yl)acetic acid
CID 52942809
2-(1-((1-(difluoromethyl)-6-oxo-1,2,5,6-tetrahydropyridin-3-yl)methyl)-5-methoxy-2-methyl-1H-indol-3-yl)acetic acid
CID 52946122

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-[1,1-difluoro-2-[1-(2-hydroxyethyl)-5-methoxy-3-(2-methoxy-2-oxoethyl)-4-(trifluoromethyl)indol-2-yl]ethyl]-5-ethenoxy-1-(2-hydroxyethyl)-2-methylindol-3-yl]acetate?
The IUPAC name of methyl 2-[6-[1,1-difluoro-2-[1-(2-hydroxyethyl)-5-methoxy-3-(2-methoxy-2-oxoethyl)-4-(trifluoromethyl)indol-2-yl]ethyl]-5-ethenoxy-1-(2-hydroxyethyl)-2-methylindol-3-yl]acetate (CID 91236135) is methyl 2-[6-[1,1-difluoro-2-[1-(2-hydroxyethyl)-5-methoxy-3-(2-methoxy-2-oxoethyl)-4-(trifluoromethyl)indol-2-yl]ethyl]-5-ethenoxy-1-(2-hydroxyethyl)-2-methylindol-3-yl]acetate.
What is the SMILES notation for methyl 2-[6-[1,1-difluoro-2-[1-(2-hydroxyethyl)-5-methoxy-3-(2-methoxy-2-oxoethyl)-4-(trifluoromethyl)indol-2-yl]ethyl]-5-ethenoxy-1-(2-hydroxyethyl)-2-methylindol-3-yl]acetate?
The canonical SMILES for methyl 2-[6-[1,1-difluoro-2-[1-(2-hydroxyethyl)-5-methoxy-3-(2-methoxy-2-oxoethyl)-4-(trifluoromethyl)indol-2-yl]ethyl]-5-ethenoxy-1-(2-hydroxyethyl)-2-methylindol-3-yl]acetate is C=COc1cc2c(CC(=O)OC)c(C)n(CCO)c2cc1C(F)(F)Cc1c(CC(=O)OC)c2c(C(F)(F)F)c(OC)ccc2n1CCO.
What is the InChIKey of methyl 2-[6-[1,1-difluoro-2-[1-(2-hydroxyethyl)-5-methoxy-3-(2-methoxy-2-oxoethyl)-4-(trifluoromethyl)indol-2-yl]ethyl]-5-ethenoxy-1-(2-hydroxyethyl)-2-methylindol-3-yl]acetate?
The InChIKey is PGLDZXQSONKGJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F5N2O8/c1-6-48-27-13-20-19(14-28(43)46-4)18(2)39(9-11-41)24(20)16-22(27)32(34,35)17-25-21(15-29(44)47-5)30-23(40(25)10-12-42)7-8-26(45-3)31(30)33(36,37)38/h6-8,13,16,41-42H,1,9-12,14-15,17H2,2-5H3.
What are the key properties of methyl 2-[6-[1,1-difluoro-2-[1-(2-hydroxyethyl)-5-methoxy-3-(2-methoxy-2-oxoethyl)-4-(trifluoromethyl)indol-2-yl]ethyl]-5-ethenoxy-1-(2-hydroxyethyl)-2-methylindol-3-yl]acetate?
methyl 2-[6-[1,1-difluoro-2-[1-(2-hydroxyethyl)-5-methoxy-3-(2-methoxy-2-oxoethyl)-4-(trifluoromethyl)indol-2-yl]ethyl]-5-ethenoxy-1-(2-hydroxyethyl)-2-methylindol-3-yl]acetate has a molecular weight of 682.64 g/mol, XLogP of 5.20, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-[1,1-difluoro-2-[1-(2-hydroxyethyl)-5-methoxy-3-(2-methoxy-2-oxoethyl)-4-(trifluoromethyl)indol-2-yl]ethyl]-5-ethenoxy-1-(2-hydroxyethyl)-2-methylindol-3-yl]acetate is sourced from PubChem (CID 91236135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).